methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate

C42H62ClN3O7 — CID 149479556

About methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate

methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate (PubChem CID 149479556) has the molecular formula C42H62ClN3O7 and a molecular weight of 756.42 g/mol. Its IUPAC name is methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
• PubChem CID: 149479556
• Molecular Formula: C42H62ClN3O7
• Molecular Weight: 756.42 g/mol
• Exact Mass: 755.43
• IUPAC Name: methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](Cc1ncc(C)cc1Cl)C(C)C
• InChI: InChI=1S/C42H62ClN3O7/c1-11-28(5)39(45(7)41(49)32(26(2)3)23-34-33(43)20-27(4)25-44-34)37(51-8)24-38(48)46-19-15-18-35(46)40(52-9)29(6)36(47)22-31(42(50)53-10)21-30-16-13-12-14-17-30/h12-14,16-17,20,25-26,28-29,31-32,35,37,39-40H,11,15,18-19,21-24H2,1-10H3/t28-,29-,31+,32-,35-,37+,39-,40+/m0/s1
• InChIKey: ZCYYLTITLISFJK-BWOQYLLSSA-N
• XLogP: 6.77
• TPSA: 115.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.42
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The IUPAC name of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate (CID 149479556) is methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate.

What is the SMILES notation for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The canonical SMILES for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](Cc1ncc(C)cc1Cl)C(C)C.

What is the InChIKey of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

The InChIKey is ZCYYLTITLISFJK-BWOQYLLSSA-N. The full InChI is InChI=1S/C42H62ClN3O7/c1-11-28(5)39(45(7)41(49)32(26(2)3)23-34-33(43)20-27(4)25-44-34)37(51-8)24-38(48)46-19-15-18-35(46)40(52-9)29(6)36(47)22-31(42(50)53-10)21-30-16-13-12-14-17-30/h12-14,16-17,20,25-26,28-29,31-32,35,37,39-40H,11,15,18-19,21-24H2,1-10H3/t28-,29-,31+,32-,35-,37+,39-,40+/m0/s1.

What are the key properties of methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate?

methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate has a molecular weight of 756.42 g/mol, XLogP of 6.77, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-chloro-5-methyl-2-pyridinyl)methyl]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate is sourced from PubChem (CID 149479556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).